ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate

C12H10F4O2 — CID 10825341

IUPACethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H10F4O2/c1-2-18-11(17)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3-7H,2H2,1H3/b6-4+
InChIKeyYWIANRFVQGLZJF-GQCTYLIASA-N
MW262.20 g/mol
LogP3.42
Rot. Bonds3

About ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 10825341) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID10825341
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Nameethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H10F4O2/c1-2-18-11(17)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3-7H,2H2,1H3/b6-4+
InChIKeyYWIANRFVQGLZJF-GQCTYLIASA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl (E)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]prop-2-enoate
CID 174032298
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 10825341) is ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is YWIANRFVQGLZJF-GQCTYLIASA-N. The full InChI is InChI=1S/C12H10F4O2/c1-2-18-11(17)6-4-8-3-5-9(7-10(8)13)12(14,15)16/h3-7H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 262.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 10825341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).